CID 302763

2-{[(2,4-dichlorophenyl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C9H8Cl2O2S
SMILES
C1=CC(=C(C=C1Cl)Cl)CSCC(=O)O
InChI
InChI=1S/C9H8Cl2O2S/c10-7-2-1-6(8(11)3-7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
GWTAKOPAASARET-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenyl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

249.9622 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.969476 144.9
[M+Na]+ 272.951418 154.6
[M-H]- 248.954924 147.5
[M+NH4]+ 267.996023 163.7
[M+K]+ 288.925358 148.6
[M+H-H2O]+ 232.959460 141.9
[M+HCOO]- 294.960401 152.9
[M+CH3COO]- 308.976051 187.3
[M+Na-2H]- 270.936866 146.1
[M]+ 249.96165142 150.3
[M]- 249.96274858 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe